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CAS Number: 66-23-9
SMILES : N(Br)(C)(C)(C)CCOC(=O)C
CHEM : Acetylcholine bromide
MOL FOR: C7 H16 Br1 N1 O2
MOL WT : 226.12
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -3.45
Log Kow (Exper. database match) = -3.61
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 407.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.32E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.43E-005 (Modified Grain method)
MP (exp database): 146 deg C
Subcooled liquid VP: 5.6E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000747 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.61 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6609.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-014 atm-m3/mole (1.06E-009 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.878E-014 atm-m3/mole (1.001E-008 Pa-m3/mole)
VP: 3.32E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.61 (exp database)
Log Kaw used: -12.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.757
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8141
Biowin2 (Non-Linear Model) : 0.9797
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8397 (weeks )
Biowin4 (Primary Survey Model) : 3.7505 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4744
Biowin6 (MITI Non-Linear Model): 0.4100
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3039
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000747 Pa (5.6E-006 mm Hg)
Log Koa (Koawin est ): 8.757
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00402
Octanol/air (Koa) model: 0.00014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.127
Mackay model : 0.243
Octanol/air (Koa) model: 0.0111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.3587 E-12 cm3/molecule-sec
Half-Life = 0.654 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.846 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.185 (Junge-Pankow, Mackay avg)
0.0111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.05964 L/kg (Kow method)
Log Koc: -1.224 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec
Kb Half-Life at pH 8: 66.387 days
Kb Half-Life at pH 7: 1.818 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9581 days (HL = 0.001101 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.61 (expkow database)
Volatilization from Water:
Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.385E+010 hours (3.494E+009 days)
Half-Life from Model Lake : 9.147E+011 hours (3.811E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.54e-007 15.7 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr